Gaussian 09 GINC-KIMIK2158 CBGUSER 000005378 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 354.2569999999997 0 1 AuxInfo=1/0/N:19,18,28,13,14,26,27,20,17,21,22,23,24,12,8,9,10,11,15,16,25,6,7,4,5,3,1,2/E:(4,5)(6,7)(10,11)(12,13)(15,16)(17,18)(19,20)(22,23)(27,28)/CRV:3.3,6.3,7.3,19.3,20.3,21.3,22.2,23.2,27.1,28.1/rA:57O1O1NNNN2N2CCCCCCCC3C3CCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9s10;s8s9;s8;s9s13;s1s3s10;s2s3s11;s3;s17;s18;s4s19;s4;s4;s5s21;s5s22;s5s6s7;s6;s7;s26s27;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18614.inp" -scrdir="/scratch/" chk=000005378.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 17 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 24 24 26 26 27 27 28 15 16 15 16 17 20 21 22 23 24 25 25 26 25 27 10 12 13 29 11 12 14 30 11 15 31 16 32 33 34 14 35 36 37 38 18 39 40 19 41 42 20 43 44 45 46 23 47 48 24 49 50 51 52 53 54 28 55 28 56 57 1.2234 1.2233 1.3806 1.3803 1.4502 1.4624 1.4682 1.4679 1.4683 1.4662 1.3993 1.3603 1.3493 1.3604 1.3491 1.5409 1.5313 1.5407 1.092 1.541 1.5314 1.5405 1.0921 1.5365 1.5077 1.0948 1.5079 1.0948 1.0939 1.0956 1.5401 1.0958 1.0946 1.0959 1.0946 1.5253 1.097 1.0939 1.5322 1.0961 1.0958 1.5284 1.0938 1.0974 1.0984 1.0941 1.5304 1.0969 1.0985 1.5308 1.0984 1.093 1.0963 1.0974 1.0975 1.097 1.3798 1.0847 1.3799 1.0848 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 15 15 16 20 20 21 23 23 24 25 25 10 10 10 12 12 13 11 11 11 12 12 14 8 8 8 11 11 15 9 9 9 10 10 16 8 8 8 9 9 33 8 8 8 14 14 35 9 9 9 13 13 37 1 1 3 2 2 3 3 3 3 18 18 39 17 17 17 19 19 41 18 18 18 20 20 43 4 4 4 19 19 45 4 4 4 23 23 47 4 4 4 24 24 49 5 5 5 21 21 51 5 5 5 22 22 53 5 5 6 6 6 28 7 7 28 26 26 27 3 3 3 4 4 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 16 17 17 21 22 22 24 25 25 26 27 12 13 29 13 29 29 12 14 30 14 30 30 11 15 31 15 31 31 10 16 32 16 32 32 9 33 34 33 34 34 14 35 36 35 36 36 13 37 38 37 38 38 3 10 10 3 11 11 18 39 40 39 40 40 19 41 42 41 42 42 20 43 44 43 44 44 19 45 46 45 46 46 23 47 48 47 48 48 24 49 50 49 50 50 21 51 52 51 52 52 22 53 54 53 54 54 6 7 7 28 55 55 28 56 56 27 57 57 114.1491 122.6964 123.0766 110.5305 110.5354 109.8776 115.6324 118.0315 119.7339 116.0886 116.0839 102.9521 108.0401 114.5206 100.9856 114.9089 114.0279 102.9412 108.0454 114.5093 100.992 114.9087 114.039 103.0492 113.5562 113.1318 104.9919 112.4619 109.2748 103.0381 113.5633 113.1156 105.0261 112.4503 109.2752 93.5674 113.8365 113.0886 113.8325 113.08 108.9024 102.9715 110.8578 112.655 110.0558 112.0738 108.1881 102.9814 110.861 112.6625 110.0456 112.0698 108.1821 127.9109 124.1813 107.8975 127.986 124.1319 107.8712 112.421 106.7164 110.5996 107.9604 112.0368 106.7619 112.6238 110.1393 109.2869 107.946 111.094 105.5015 111.1103 110.4422 109.6458 113.1196 108.099 104.1335 110.312 110.7506 110.5082 108.617 110.5907 105.9646 111.0218 109.9902 110.6858 108.1493 109.557 107.3315 111.0713 110.8037 112.5416 109.6015 105.0124 107.5891 110.5332 111.8752 109.3284 107.2788 110.3095 107.4561 110.5481 109.5447 111.0253 110.3992 107.4953 107.7744 117.661 117.6531 124.6859 123.7442 115.2897 120.9661 123.7518 115.2858 120.9623 115.6455 122.1765 122.178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 16 16 17 17 15 15 17 17 15 15 15 16 16 16 21 21 21 22 22 22 20 20 20 22 22 22 20 20 20 21 21 21 24 24 24 25 25 25 23 23 23 25 25 25 23 23 24 24 26 26 25 25 27 27 25 25 12 12 12 13 13 13 29 29 29 10 10 10 13 13 13 29 29 29 10 10 10 12 12 12 29 29 29 12 12 12 14 14 14 30 30 30 11 11 11 14 14 14 30 30 30 11 11 11 12 12 12 30 30 30 8 8 8 15 15 15 31 31 31 8 8 11 11 31 31 9 9 10 10 32 32 8 8 8 35 35 35 36 36 36 3 3 3 39 39 39 40 40 40 17 17 17 41 41 41 42 42 42 18 18 18 43 43 43 44 44 44 4 4 4 47 47 47 48 48 48 4 4 4 49 49 49 50 50 50 6 6 55 55 7 7 56 56 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 26 26 26 26 27 27 27 27 15 15 15 15 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 25 25 27 27 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 1 10 1 10 2 11 2 11 18 39 40 18 39 40 19 45 46 19 45 46 23 47 48 23 47 48 24 49 50 24 49 50 21 51 52 21 51 52 22 53 54 22 53 54 6 7 6 7 5 7 28 55 5 6 28 56 11 15 31 11 15 31 11 15 31 9 33 34 9 33 34 9 33 34 14 35 36 14 35 36 14 35 36 10 16 32 10 16 32 10 16 32 8 33 34 8 33 34 8 33 34 13 37 38 13 37 38 13 37 38 9 16 32 9 16 32 9 16 32 1 3 1 3 1 3 2 3 2 3 2 3 9 37 38 9 37 38 9 37 38 19 41 42 19 41 42 19 41 42 20 43 44 20 43 44 20 43 44 4 45 46 4 45 46 4 45 46 5 51 52 5 51 52 5 51 52 5 53 54 5 53 54 5 53 54 27 57 27 57 26 57 26 57 -176.2429 2.6173 0.6359 179.4962 176.2042 -2.6216 -0.6612 -179.487 120.8319 -120.9903 -5.2323 -62.5672 55.6106 171.3686 177.1124 -62.6051 54.5077 -61.0179 59.2646 176.3774 -177.6898 -58.0267 60.4107 60.0539 179.717 -61.8455 177.7204 -60.2081 60.3028 -60.0263 62.0452 -177.4439 49.6368 169.1193 -71.9741 -158.8795 -39.397 79.5096 -49.5893 72.2857 -168.8006 159.4427 -78.6822 40.2314 -150.2891 29.6759 -0.0043 179.9607 179.9675 0.0052 0.0091 179.998 -179.9681 -0.0058 -0.0078 179.9951 -34.8119 78.1878 -156.5136 71.4812 -175.519 -50.2204 -160.2571 -47.2574 78.0412 54.3409 -63.7028 171.3129 -57.2727 -175.3164 59.6993 179.5339 61.4902 -63.4941 -71.4052 170.9259 49.5273 36.2537 -81.4152 157.1862 160.0529 42.384 -79.0146 34.8488 -78.1879 156.5206 -71.4488 175.5145 50.223 160.2791 47.2423 -78.0492 -54.3551 63.692 -171.3343 57.2629 175.31 -59.7163 -179.5258 -61.4787 63.495 71.4323 -170.9038 -49.5054 -36.2188 81.4451 -157.1565 -160.028 -42.3641 79.0343 -0.0248 119.1208 -122.1456 -119.153 -0.0075 118.7262 122.1287 -118.7257 0.0079 65.6222 -113.2908 177.4456 -1.4674 -61.7126 119.3744 -65.5686 113.3133 -177.4019 1.48 61.7504 -119.3676 -0.0186 -118.2556 121.3228 118.2141 -0.0229 -120.4445 -121.3471 120.4159 -0.0057 -59.0575 61.4983 176.9612 -176.4989 -55.9432 59.5197 66.2254 -173.2189 -57.7559 -61.322 172.3014 58.1115 176.8711 50.4945 -63.6953 61.6544 -64.7222 -178.912 -59.6339 178.8092 62.9223 65.2499 -56.3071 -172.1939 -179.9873 58.4558 -57.4311 -53.8228 -176.0428 67.207 -174.5789 63.201 -53.5491 68.7327 -53.4873 -170.2375 53.7822 -67.5886 175.1074 -68.9859 169.6433 52.3393 175.6978 54.327 -62.977 -0.0209 179.9936 179.9907 0.0053 0.0202 -179.9943 -179.9827 0.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 342 342 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 129961 LenC2= 19160 LenP2D= 58452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 8.31D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00298 0.00376 0.00449 0.00495 0.00602 0.00687 0.00697 0.00778 0.00988 0.01157 0.01253 0.01503 0.01639 0.01669 0.01848 0.02118 0.02171 0.02219 0.02318 0.02331 0.02348 0.02355 0.02368 0.02787 0.02877 0.03004 0.03224 0.03292 0.03483 0.03596 0.03985 0.04191 0.04236 0.04315 0.04405 0.04513 0.04570 0.04683 0.04753 0.04781 0.04831 0.04986 0.05026 0.05193 0.05278 0.05383 0.05459 0.05536 0.05597 0.05629 0.05668 0.05764 0.05794 0.06126 0.06171 0.06272 0.06770 0.06804 0.06916 0.07265 0.07742 0.07998 0.08319 0.08622 0.08687 0.08739 0.08784 0.09061 0.09067 0.09123 0.09147 0.09497 0.09671 0.09944 0.10280 0.10452 0.11690 0.12085 0.12472 0.12668 0.12989 0.13071 0.15029 0.15969 0.15994 0.16002 0.16211 0.16740 0.18194 0.20601 0.20882 0.21535 0.22189 0.22532 0.23062 0.23083 0.23180 0.23578 0.24370 0.24804 0.24929 0.24999 0.25192 0.25384 0.25527 0.26336 0.26617 0.27568 0.27974 0.28438 0.28720 0.28861 0.29331 0.29468 0.30122 0.30890 0.31476 0.32823 0.33319 0.33663 0.33806 0.33859 0.33886 0.33948 0.33975 0.34013 0.34018 0.34067 0.34078 0.34090 0.34116 0.34142 0.34145 0.34199 0.34243 0.34266 0.34282 0.34293 0.34349 0.34359 0.34391 0.34550 0.34577 0.34619 0.34641 0.35251 0.35427 0.35504 0.35786 0.35880 0.36234 0.38416 0.40554 0.43851 0.45096 0.45198 0.46482 0.47705 0.51045 0.51609 0.53369 0.55223 0.90723 0.93095 RFO step: Lambda=-1.12808387D-08. 1 2 3 0.00187379 0.00000181 0.00000000 0.00000040 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 2.37681 2.37280 2.67518 2.68022 2.79245 2.80805 2.80846 2.80539 2.78727 2.78620 2.60286 2.61875 2.56560 2.61857 2.56544 2.95860 2.94250 2.94639 2.08026 2.95998 2.94252 2.94621 2.08025 2.96016 2.89226 2.08560 2.89184 2.08537 2.08687 2.08582 2.97966 2.08747 2.08781 2.08743 2.08766 2.92259 2.08754 2.08490 2.92053 2.09058 2.09041 2.92443 2.09302 2.09487 2.11794 2.08886 2.91273 2.08936 2.11685 2.91378 2.11757 2.08739 2.07907 2.09576 2.09622 2.07925 2.67453 2.07236 2.67468 2.07238 2.06346 1.97289 2.16409 2.14594 1.95319 1.97408 1.92780 1.99943 2.14198 2.14147 2.03057 2.03075 1.77635 1.86923 1.97455 1.77158 2.04147 2.00435 1.77761 1.86903 1.97454 1.77003 2.04126 2.00499 1.80454 1.98084 1.94121 1.83466 1.99962 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0.00002 0.00002 -0.00001 0.00004 0.00000 -0.00002 -0.00001 0.00002 0.00007 0.00002 0.00002 0.00006 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00004 0.00001 -0.00003 0.00000 0.00000 -0.00020 0.00005 0.00012 -0.00002 -0.00002 -0.00002 -0.00007 0.00003 0.00004 0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00004 0.00003 0.00000 -0.00006 -0.00002 0.00000 0.00007 -0.00006 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00004 -0.00002 0.00003 -0.00004 0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00002 -0.00012 -0.00003 0.00006 0.00003 0.00005 0.00001 -0.00002 -0.00005 0.00008 0.00006 -0.00009 0.00002 -0.00003 0.00008 0.00000 0.00002 -0.00004 -0.00002 0.00002 -0.00005 0.00001 0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00003 0.00005 -0.00010 0.00000 -0.00001 0.00003 0.00002 -0.00005 -0.00002 0.00002 0.00000 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-0.00002 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 -0.00008 -0.00007 -0.00007 -0.00004 -0.00004 -0.00003 -0.00003 -0.00002 -0.00002 -0.00005 0.00003 0.00002 -0.00010 -0.00003 -0.00003 -0.00003 0.00004 0.00003 -0.00028 -0.00007 -0.00024 -0.00003 -0.00033 -0.00012 0.00002 0.00011 0.00000 0.00008 -0.00001 0.00008 0.00009 0.00010 0.00006 0.00014 0.00015 0.00011 0.00014 0.00015 0.00011 0.00001 0.00003 0.00008 0.00011 0.00013 0.00017 0.00004 0.00006 0.00011 -0.00080 -0.00086 -0.00088 -0.00077 -0.00083 -0.00084 -0.00077 -0.00083 -0.00085 -0.00018 -0.00013 -0.00013 -0.00009 -0.00004 -0.00004 -0.00013 -0.00008 -0.00008 -0.00008 0.00000 -0.00013 -0.00013 -0.00004 -0.00017 -0.00010 -0.00002 -0.00014 0.00020 0.00023 0.00015 0.00019 0.00023 0.00015 0.00021 0.00024 0.00016 0.00001 -0.00003 0.00000 -0.00005 0.00005 0.00009 -0.00006 -0.00001 2.37682 2.37277 2.67512 2.68025 2.79242 2.80800 2.80846 2.80538 2.78717 2.78615 2.60281 2.61875 2.56560 2.61853 2.56545 2.95853 2.94251 2.94639 2.08026 2.95996 2.94250 2.94622 2.08026 2.96019 2.89229 2.08561 2.89185 2.08537 2.08687 2.08582 2.97971 2.08747 2.08781 2.08743 2.08766 2.92258 2.08754 2.08491 2.92054 2.09060 2.09039 2.92447 2.09302 2.09485 2.11793 2.08887 2.91280 2.08937 2.11687 2.91384 2.11756 2.08740 2.07908 2.09575 2.09620 2.07924 2.67454 2.07236 2.67468 2.07237 2.06347 1.97293 2.16405 2.14595 1.95316 1.97408 1.92781 1.99923 2.14202 2.14159 2.03055 2.03073 1.77633 1.86916 1.97458 1.77162 2.04148 2.00436 1.77758 1.86904 1.97456 1.77002 2.04124 2.00501 1.80455 1.98088 1.94124 1.83466 1.99956 1.90115 1.80393 1.98063 1.94069 1.83396 2.00027 1.90247 1.65327 1.98937 1.96478 1.99071 1.96494 1.89423 1.80169 1.92610 1.95496 1.94031 1.96655 1.87500 1.80208 1.92528 1.95467 1.93988 1.96651 1.87609 2.16946 2.22183 1.89179 2.16368 2.22817 1.89121 1.97529 1.87171 1.86639 1.90756 1.93723 1.90329 2.00601 1.89743 1.86087 1.91991 1.89646 1.87843 1.99559 1.89260 1.92393 1.92526 1.87667 1.84391 1.98054 1.94249 1.88241 1.89369 1.90094 1.85957 1.93274 1.89511 1.94817 1.90719 1.89845 1.88116 1.93420 1.94232 1.90629 1.90437 1.89482 1.88048 1.91799 1.89050 1.90166 1.94352 1.90322 1.90649 1.92195 1.90183 1.89002 1.90125 1.94315 1.90516 2.05152 2.05136 2.18030 2.14989 2.01834 2.11496 2.14977 2.01836 2.11505 2.02512 2.12908 2.12899 -3.10614 0.02144 0.01165 3.13923 3.10589 -0.01948 -0.01218 -3.13755 1.77442 -2.40370 -0.36417 -1.39328 0.71179 2.75131 2.90308 -1.23816 0.79568 -1.18921 0.95274 2.98658 -3.04200 -0.94801 1.12326 1.02507 3.11906 -1.09286 3.05981 -1.10090 0.97309 -1.01891 1.10355 -3.10564 0.93874 3.06545 -1.14557 -2.17533 -0.04862 2.02354 -0.93409 1.15030 -3.06249 2.17999 -2.01881 0.05159 3.12693 -0.01682 0.01508 -3.12867 3.13489 -0.00437 0.00041 3.14156 -3.13481 0.00445 -0.00057 -3.14137 -0.60854 1.36926 -2.76283 1.24324 -3.06215 -0.91105 -2.81390 -0.83610 1.31499 0.95803 -1.11855 2.99745 -0.96913 -3.04571 1.07029 3.11887 1.04228 -1.12490 -1.24673 2.96164 0.87347 0.60839 -1.46643 2.72859 2.82797 0.75315 -1.33502 0.60234 -1.37416 2.75680 -1.24813 3.05856 0.90633 2.80826 0.83177 -1.32047 -0.95581 1.11969 -2.99509 0.97112 3.04662 -1.06817 -3.11742 -1.04192 1.12648 1.24134 -2.96769 -0.87890 -0.61450 1.45965 -2.73473 -2.83300 -0.75885 1.32995 0.00376 2.08448 -2.11087 -2.07781 0.00291 2.09074 2.11911 -2.08335 0.00448 1.15329 -1.97375 3.11289 -0.01415 -1.01963 2.13652 -1.15704 1.96756 -3.11537 0.00923 1.01600 -2.14258 0.00376 -2.06023 2.11598 2.06869 0.00470 -2.10227 -2.10859 2.11061 0.00363 -1.09569 1.06443 3.08500 3.10291 -1.02016 1.00042 1.00299 -3.12008 -1.09950 -1.10114 3.02606 1.01530 3.03390 0.87791 -1.13285 0.98168 -1.17431 3.09811 -0.91186 -3.08052 1.18505 1.22646 -0.94220 -2.95981 -3.05416 1.06037 -0.95724 -0.96384 -3.05864 1.11952 -3.05059 1.13780 -0.96723 1.18316 -0.91164 -3.01667 0.95370 -1.13103 3.05029 -1.19090 3.00755 0.90569 3.04730 0.96256 -1.13930 0.00297 -3.13968 -3.13816 0.00237 -0.00289 3.13977 3.13787 -0.00266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.011027 0.001874 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.949606e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 17 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 24 24 26 26 27 27 28 15 16 15 16 17 20 21 22 23 24 25 25 26 25 27 10 12 13 29 11 12 14 30 11 15 31 16 32 33 34 14 35 36 37 38 18 39 40 19 41 42 20 43 44 45 46 23 47 48 24 49 50 51 52 53 54 28 55 28 56 57 1.2578 1.2556 1.4156 1.4183 1.4777 1.486 1.4862 1.4845 1.475 1.4744 1.3774 1.3858 1.3577 1.3857 1.3576 1.5656 1.5571 1.5592 1.1008 1.5664 1.5571 1.5591 1.1008 1.5664 1.5305 1.1037 1.5303 1.1035 1.1043 1.1038 1.5768 1.1046 1.1048 1.1046 1.1047 1.5466 1.1047 1.1033 1.5455 1.1063 1.1062 1.5475 1.1076 1.1086 1.1208 1.1054 1.5414 1.1056 1.1202 1.5419 1.1206 1.1046 1.1002 1.109 1.1093 1.1003 1.4153 1.0966 1.4154 1.0967 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 15 15 16 20 20 21 23 23 24 25 25 10 10 10 12 12 13 11 11 11 12 12 14 8 8 8 11 11 15 9 9 9 10 10 16 8 8 8 9 9 33 8 8 8 14 14 35 9 9 9 13 13 37 1 1 3 2 2 3 3 3 3 18 18 39 17 17 17 19 19 41 18 18 18 20 20 43 4 4 4 19 19 45 4 4 4 23 23 47 4 4 4 24 24 49 5 5 5 21 21 51 5 5 5 22 22 53 5 5 6 6 6 28 7 7 28 26 26 27 3 3 3 4 4 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 16 17 17 21 22 22 24 25 25 26 27 12 13 29 13 29 29 12 14 30 14 30 30 11 15 31 15 31 31 10 16 32 16 32 32 9 33 34 33 34 34 14 35 36 35 36 36 13 37 38 37 38 38 3 10 10 3 11 11 18 39 40 39 40 40 19 41 42 41 42 42 20 43 44 43 44 44 19 45 46 45 46 46 23 47 48 47 48 48 24 49 50 49 50 50 21 51 52 51 52 52 22 53 54 53 54 54 6 7 7 28 55 55 28 56 56 27 57 57 113.0384 123.9931 122.9535 111.9093 113.1063 110.455 114.5588 122.7263 122.697 116.3429 116.3534 101.7771 107.0987 113.1335 101.5041 116.9676 114.8408 101.8498 107.0876 113.1326 101.415 116.9556 114.8774 103.3924 113.4937 111.223 105.1183 114.57 108.929 103.3574 113.4782 111.1964 105.0783 114.6066 109.0036 94.7232 113.9835 112.5732 114.0602 112.5838 108.5309 103.2297 110.3552 112.0118 111.1698 112.6773 107.4294 103.2506 110.3114 111.9958 111.1468 112.6727 107.4904 124.3014 127.3007 108.3926 123.971 127.6621 108.3593 113.1822 107.243 106.9331 109.2938 110.9926 109.0496 114.9366 108.7176 106.6154 109.9997 108.6646 107.6246 114.3411 108.4333 110.2334 110.3082 107.5273 105.6497 113.4754 111.2993 107.8534 108.4999 108.9142 106.5462 110.7358 108.5822 111.6204 109.2709 108.7793 107.7823 110.822 111.2846 109.2213 109.115 108.5664 107.7421 109.8929 108.3201 108.9594 111.3576 109.0466 109.2266 110.1208 108.9679 108.2913 108.9343 111.3357 109.153 117.5427 117.5374 124.9198 123.1797 115.6419 121.1784 123.1729 115.6443 121.1828 116.0307 121.9875 121.9818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 16 16 17 17 15 15 17 17 15 15 15 16 16 16 21 21 21 22 22 22 20 20 20 22 22 22 20 20 20 21 21 21 24 24 24 25 25 25 23 23 23 25 25 25 23 23 24 24 26 26 25 25 27 27 25 25 12 12 12 13 13 13 29 29 29 10 10 10 13 13 13 29 29 29 10 10 10 12 12 12 29 29 29 12 12 12 14 14 14 30 30 30 11 11 11 14 14 14 30 30 30 11 11 11 12 12 12 30 30 30 8 8 8 15 15 15 31 31 31 8 8 11 11 31 31 9 9 10 10 32 32 8 8 8 35 35 35 36 36 36 3 3 3 39 39 39 40 40 40 17 17 17 41 41 41 42 42 42 18 18 18 43 43 43 44 44 44 4 4 4 47 47 47 48 48 48 4 4 4 49 49 49 50 50 50 6 6 55 55 7 7 56 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 26 26 26 26 27 27 27 15 15 15 15 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 25 25 27 27 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 1 10 1 10 2 11 2 11 18 39 40 18 39 40 19 45 46 19 45 46 23 47 48 23 47 48 24 49 50 24 49 50 21 51 52 21 51 52 22 53 54 22 53 54 6 7 6 7 5 7 28 55 5 6 28 56 11 15 31 11 15 31 11 15 31 9 33 34 9 33 34 9 33 34 14 35 36 14 35 36 14 35 36 10 16 32 10 16 32 10 16 32 8 33 34 8 33 34 8 33 34 13 37 38 13 37 38 13 37 38 9 16 32 9 16 32 9 16 32 1 3 1 3 1 3 2 3 2 3 2 3 9 37 38 9 37 38 9 37 38 19 41 42 19 41 42 19 41 42 20 43 44 20 43 44 20 43 44 4 45 46 4 45 46 4 45 46 5 51 52 5 51 52 5 51 52 5 53 54 5 53 54 5 53 54 27 57 27 57 26 57 26 -177.9851 1.2235 0.6445 179.8531 177.9561 -1.1099 -0.6898 -179.7558 101.7245 -137.6609 -20.8063 -79.7784 40.8362 157.6908 166.3001 -70.9741 45.5585 -68.1699 54.5559 171.0885 -174.2803 -54.3081 64.3661 58.7447 178.717 -62.6089 175.3033 -63.0857 55.7419 -58.3887 63.2224 -177.9501 53.7667 175.6229 -65.6569 -124.7307 -2.8744 115.8458 -53.4965 65.9319 -175.4478 125.0014 -115.5702 3.0501 179.186 -0.9341 0.81 -179.31 179.6221 -0.2481 0.0242 179.9984 -179.6206 0.2496 -0.0271 -179.9875 -34.8694 78.4484 -158.3042 71.2287 -175.4535 -52.206 -161.2266 -47.9088 75.3386 54.8915 -64.0883 171.7417 -55.5306 -174.5103 61.3196 178.6966 59.7169 -64.4531 -71.4274 169.6971 50.0547 34.8644 -84.0111 156.3465 162.0346 43.159 -76.4833 34.5098 -78.7339 157.9522 -71.5155 175.2408 51.927 160.9015 47.6578 -75.6561 -54.7626 64.1553 -171.6041 55.6425 174.5604 -61.199 -178.6142 -59.6963 64.5443 71.1282 -170.0321 -50.3529 -35.2056 83.6341 -156.6866 -162.3173 -43.4777 76.2016 0.2183 119.4307 -120.9452 -119.0439 0.1685 119.7926 121.418 -119.3695 0.2545 66.0948 -113.0834 178.3693 -0.8089 -58.4017 122.4201 -66.2947 112.7269 -178.4971 0.5244 58.213 -122.7655 0.2102 -118.0483 121.233 118.5192 0.2607 -120.458 -120.8211 120.9204 0.2017 -62.7791 60.9853 176.753 177.7776 -58.458 57.3097 57.4647 -178.7709 -63.0032 -63.0444 173.4298 58.2224 173.8738 50.348 -64.8594 56.2903 -67.2355 177.5571 -52.2355 -176.493 67.9062 70.2759 -53.9816 -169.5824 -174.9832 60.7593 -54.8414 -55.2194 -175.2473 64.1509 -174.7787 65.1934 -55.4084 67.7954 -52.2325 -172.8343 54.6319 -64.8169 174.7604 -68.2447 172.3066 51.8838 174.5854 55.1366 -65.2861 0.1696 -179.8886 -179.8033 0.1385 -0.168 179.8902 179.7902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.2569999999997 AuxInfo=1/0/N:19,18,28,13,14,26,27,20,17,21,22,23,24,12,8,9,10,11,15,16,25,6,7,4,5,3,1,2/E:(4,5)(6,7)(10,11)(12,13)(15,16)(17,18)(19,20)(22,23)(27,28)/CRV:3.3,6.3,7.3,19.3,20.3,21.3,22.2,23.2,27.1,28.1/rA:57O1O1NNNN2N2CCCCCCCC3C3CCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9s10;s8s9;s8;s9s13;s1s3s10;s2s3s11;s3;s17;s18;s4s19;s4;s4;s5s21;s5s22;s5s6s7;s6;s7;s26s27;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7202039 0.0531414 0.0512676 -13.99415 -13.98561 -10.01279 -10.01195 -9.98961 -9.94242 -9.94222 -9.93305 -9.91850 -9.91740 -9.91554 -9.91502 -9.91315 -9.91248 -9.90993 -9.90974 -9.90690 -9.90495 -9.89585 -9.89477 -9.89465 -9.88879 -9.88642 -1.00088 -0.98045 -0.92719 -0.90146 -0.86902 -0.83594 -0.82565 -0.81620 -0.74664 -0.72518 -0.70814 -0.69903 -0.67888 -0.66874 -0.65074 -0.63562 -0.61746 -0.60846 -0.59413 -0.57654 -0.56926 -0.56370 -0.53725 -0.51472 -0.50793 -0.49696 -0.48938 -0.48122 -0.47617 -0.46901 -0.45587 -0.44719 -0.43702 -0.43093 -0.42347 -0.41693 -0.41344 -0.41018 -0.40625 -0.40382 -0.40258 -0.38818 -0.37677 -0.37291 -0.37252 -0.36857 -0.36557 -0.36422 -0.36296 -0.35469 -0.34338 -0.33672 -0.33183 -0.32002 -0.31524 -0.31324 -0.31177 -0.31113 -0.30917 -0.30525 -0.29834 -0.29050 -0.29030 -0.28820 -0.28087 -0.27877 -0.27656 -0.27178 -0.24931 -0.24580 -0.22998 -0.21176 -0.18943 -0.18256 -0.16763 -0.06700 -0.06356 -0.03560 -0.01653 0.06900 0.07753 0.08045 0.08380 0.08835 0.09561 0.09864 0.10010 0.10036 0.10788 0.11403 0.11728 0.12084 0.12392 0.12472 0.12560 0.12840 0.12925 0.13013 0.13568 0.13883 0.14190 0.14590 0.14905 0.15123 0.15701 0.16153 0.16748 0.16938 0.17325 0.17870 0.17894 0.18195 0.18798 0.18895 0.19336 0.19539 0.19824 0.20147 0.20611 0.20877 0.21368 0.21813 0.21869 0.22153 0.22358 0.22855 0.23439 0.23916 0.24372 0.24629 0.25438 0.25559 0.25854 0.25990 0.26706 0.27426 0.27831 0.28085 0.28336 0.29337 0.29615 0.29829 0.30132 0.30508 0.31146 0.31392 0.32349 0.32885 0.32943 0.33649 0.34354 0.34507 0.34928 0.35683 0.35727 0.36248 0.37243 0.37561 0.38328 0.38836 0.39202 0.39383 0.39857 0.40066 0.40684 0.41319 0.41848 0.42217 0.42777 0.43569 0.44007 0.44174 0.44538 0.44937 0.45338 0.46152 0.46287 0.46938 0.47116 0.47924 0.48200 0.48748 0.48796 0.49344 0.50358 0.50834 0.51191 0.52421 0.52989 0.53204 0.55084 0.56206 0.56435 0.56683 0.57793 0.59540 0.59942 0.61009 0.61955 0.62458 0.63245 0.64287 0.64441 0.66445 0.68360 0.68844 0.69738 0.71040 0.71887 0.73056 0.74158 0.76202 0.77494 0.78112 0.78646 0.79336 0.81145 0.81873 0.83461 0.83961 0.84613 0.85637 0.86109 0.87209 0.88296 0.89495 0.89836 0.91125 0.92606 0.93689 0.94871 0.95985 0.96886 0.97154 0.99235 0.99624 1.00062 1.02011 1.03464 1.04198 1.05222 1.07032 1.08248 1.09254 1.09804 1.10275 1.10747 1.12359 1.12908 1.14196 1.14652 1.15262 1.15637 1.16821 1.17475 1.18902 1.20817 1.21571 1.22643 1.22805 1.24280 1.24977 1.25534 1.27654 1.28131 1.29122 1.30809 1.34251 1.35670 1.38083 1.39861 1.43784 1.44278 1.48586 1.49446 1.50197 1.53201 1.54938 1.55517 1.65958 1.70511 1.72950 22.36525 22.39218 22.45114 22.49126 22.50598 22.53119 22.53569 22.54250 22.58463 22.61138 22.61245 22.61949 22.63546 22.64935 22.66788 22.67378 22.68376 22.69300 22.69375 22.70496 22.71314 31.49296 31.50367 31.55399 31.56002 31.56463 41.55439 41.56316 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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-0.01445 0.00018 -0.00009 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1.3508 0.3763 -0.8069 1.6178 -131.7183 -180.2691 -162.4654 7.2452 -6.8137 3.8514 26.4326 -22.1181 -4.3145 7.2452 -6.8137 3.8514 -90.5063 12.9049 4.8693 -57.6198 43.8480 38.5538 17.0785 -0.8723 -4.8324 4.4193 -20577.9709 -1632.4562 -688.0900 171.9038 -350.0968 42.8351 23.8485 15.1098 -10.7146 -4496.7412 -4247.5189 -371.6213 82.2198 -29.0953 -1.3347 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.2569999999997 AuxInfo=1/0/N:19,18,28,13,14,26,27,20,17,21,22,23,24,12,8,9,10,11,15,16,25,6,7,4,5,3,1,2/E:(4,5)(6,7)(10,11)(12,13)(15,16)(17,18)(19,20)(22,23)(27,28)/CRV:3.3,6.3,7.3,19.3,20.3,21.3,22.2,23.2,27.1,28.1/rA:57O1O1NNNN2N2CCCCCCCC3C3CCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9s10;s8s9;s8;s9s13;s1s3s10;s2s3s11;s3;s17;s18;s4s19;s4;s4;s5s21;s5s22;s5s6s7;s6;s7;s26s27;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6704758 0.0522618 0.0504347 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 306 307 307 307 307 MxSgAt= 57 MxSgA2= 57. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 129961 LenC2= 19007 LenP2D= 57958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 1.00D-03 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 306 306 307 308 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1239.65726099255 -1239.56933750299 0.087923489557 -1240.04596936937 -0.476631866378 -1240.06104725178 -0.015077882412 -1240.11749318259 -0.056445930803 -1240.19941360210 -0.081920419511 -1240.20108142762 -0.001667825525 -1240.20127547320 -0.000194045580 -1240.20130778881 -0.000032315605 -1240.20158644279 -0.000278653983 -1240.20158495852 0.000001484274 -1240.20158745929 -0.000002500772 -1240.20158753374 -0.000000074454 -1240.20158763428 -0.000000100536 -1240.20158763840 -0.000000004120 -1240.20158763882 -0.000000000424 -1240.20158763888 -0.000000000062 -1240.20158763887 0.000000000017 -1240.20158764 18 1.236013789482e+03 -8.065116857211e+03 3.000839813614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1661004406. IVT= 367480 IEndB= 367480 NGot= 2818572288 MDV= 1177046823 LenX= 1177046823 LenY= 1176932138 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.31429820e-01 1.48060049e-01 -3.17449636e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.034729601 0.037966702 0.007687315 -0.012710899 -0.046020452 0.017992465 -0.027542277 0.002174321 0.010983943 0.003466254 0.000120428 0.005071460 -0.021136886 0.003609648 0.001880630 0.001753922 -0.015333690 -0.002363266 0.001653664 0.014714784 0.002291104 0.001876308 0.021770877 0.001591063 0.011015487 -0.017679886 0.006353404 0.004896587 0.000912709 -0.006710114 0.004986017 0.000262209 -0.007059904 -0.005641390 -0.000946453 0.005041050 0.001421604 0.009121508 -0.004413838 0.005597309 -0.008162782 -0.002526126 0.034682504 -0.009261742 -0.014658862 0.026377329 0.019315573 -0.016936958 -0.007206697 -0.012642587 0.016498453 -0.000176918 -0.010963959 -0.008780307 0.008610041 0.006032089 0.003663795 0.002902413 -0.009357013 -0.004676194 -0.004402264 -0.002492750 0.011500367 -0.011470471 -0.003201720 0.012901206 0.007280553 0.008283517 -0.008518695 0.000825641 0.001094975 -0.005458068 0.024796018 -0.001227901 -0.006109499 0.005128838 -0.026343879 -0.004212373 0.008196146 0.027284597 -0.000219986 -0.021734167 -0.000828041 0.004099957 -0.003547390 0.006286416 -0.001381418 -0.000355361 -0.007321445 0.000089016 0.000378895 0.006169168 -0.003956924 0.003246398 -0.005866889 -0.002611831 -0.004697465 -0.000541994 0.005182951 0.003411292 0.001136911 0.002838397 0.002219194 0.005951159 0.001153405 -0.000753398 0.004119941 -0.005397221 0.004525629 -0.003941126 0.002223478 0.001350000 -0.005015344 -0.004421246 -0.000417687 -0.002428878 0.007473952 0.001058942 0.006524105 -0.003075750 0.005882413 -0.004666422 0.002693553 -0.005898958 0.004029416 0.002486666 -0.005632212 -0.003240108 -0.002582610 0.007515772 0.001412076 -0.002655244 -0.002349886 0.004787666 -0.014565123 0.002696361 0.004453928 0.005187988 0.005154583 0.002350761 0.002658946 -0.004534439 0.004881670 -0.012080916 -0.003437764 0.003420618 -0.013087894 0.007346143 -0.002843647 0.000590172 -0.008512632 -0.001433967 -0.000928603 0.004172803 -0.002007640 0.008277706 0.003186325 -0.004967696 0.006619266 -0.006931942 0.000502210 0.001473750 -0.003706349 -0.007656354 0.000508368 -0.003438380 0.007691949 0.000827734 -0.006645956 0.000012433 0.001547406 0.046020452 0.010194978 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1240.23236967947 -1240.23252942759 -0.000159748124 -1240.23252755861 0.000001868978 -1240.23265417715 -0.000126618534 -1240.23265374209 0.000000435054 -1240.23265483288 -0.000001090792 -1240.23265574661 -0.000000913728 -1240.23265585962 -0.000000113007 -1240.23265586422 -0.000000004605 -1240.23265586481 -0.000000000587 -1240.23265586492 -0.000000000108 -1240.23265586500 -0.000000000077 -1240.23265586 12 1.234195361437e+03 -7.994097943688e+03 2.966580353791e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1661004406. IVT= 367480 IEndB= 367480 NGot= 2818572288 MDV= 1177046823 LenX= 1177046823 LenY= 1176932138 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 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171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 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47 48 49 50 51 52 53 54 55 56 57 O O N N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.216745 -0.204618 -0.156891 -0.092226 -0.116860 -0.091344 -0.090569 -0.176843 -0.179506 -0.224388 -0.219652 -0.521965 -0.468298 -0.468533 0.097278 0.092189 -0.387634 -0.358997 -0.436654 -0.377366 -0.350446 -0.346847 -0.392365 -0.399719 0.109897 -0.281744 -0.281877 -0.199882 0.271355 0.271824 0.266575 0.264834 0.247242 0.232379 0.236784 0.209711 0.236998 0.209836 0.236440 0.250073 0.228750 0.228693 0.211622 0.208954 0.185418 0.265366 0.218448 0.189381 0.193728 0.212074 0.264492 0.212372 0.212401 0.264542 0.240134 0.240366 0.231816 0.00000 9.52377047e-01 3.90620756e-01 -5.35275557e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4207 0.9929 -1.3605 2.9490 -135.6345 -177.6490 -164.7659 7.9986 -2.2054 5.9809 23.7153 -18.2992 -5.4161 7.9986 -2.2054 5.9809 -15.6280 29.3020 3.4133 -54.6405 93.7818 -38.7766 15.1029 1.5433 -6.4940 15.7683 -21454.0100 -1702.3778 -753.4096 81.6781 146.1330 172.0234 25.6852 -5.1254 -32.9530 -4538.5770 -4371.3436 -404.9539 148.0538 -44.2416 48.1739 0 -1240.2326559 6.051E-9 6.682E-6 17.631728,-13.604976,-4.026752,5.9467477,-1.6396831,4.4466184 C01 [X(C21H29N5O2)] 0.952377 0.3906208 -0.5352756 @ -0.000009146 0.000013999 0.000010017 -0.000003257 0.000009151 -0.000007601 -0.000008283 0.000014979 -0.000006594 0.000005749 0.000004523 -0.000015394 -0.000017235 -0.000002906 0.000002743 0.000002452 -0.000007258 -0.000005887 0.000009853 -0.000014287 -0.000001660 -0.000007342 0.000001715 0.000009822 0.000003388 -0.000003169 -0.000001682 0.000010008 0.000018828 0.000013653 -0.000000357 0.000005021 0.000008565 -0.000001988 -0.000004917 -0.000001675 -0.000003347 0.000012307 0.000002939 0.000003401 0.000003945 0.000004177 -0.000003395 -0.000022617 -0.000005129 0.000017543 -0.000017848 0.000001433 0.000000188 -0.000001671 -0.000000060 0.000004549 -0.000002644 -0.000001035 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0.000002647 0.000001406 0.000004558 0.000003239 0.000000020 -0.000000796 0.000005168 -0.000005174 0.000003339 0.000001593 -0.000001113 0.000004236 -0.000002851 0.000003170 -0.000003440 -0.000008519 -0.000008689 -0.000008466 -0.000002215 -0.000000345 -0.000011029 -0.000001741 0.000000608 -0.000005975 -0.000008607 -0.000000068 0.000002426 -0.000006568 0.000000676 -0.000003501 -0.000009012 -0.000000987 -0.000007447 0.000003203 -0.000001332 -0.000006731 -0.000002555 354.2569999999997 AuxInfo=1/0/N:19,18,28,13,14,26,27,20,17,21,22,23,24,12,8,9,10,11,15,16,25,6,7,4,5,3,1,2/E:(4,5)(6,7)(10,11)(12,13)(15,16)(17,18)(19,20)(22,23)(27,28)/CRV:3.3,6.3,7.3,19.3,20.3,21.3,22.2,23.2,27.1,28.1/rA:57O1O1NNNN2N2CCCCCCCC3C3CCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9s10;s8s9;s8;s9s13;s1s3s10;s2s3s11;s3;s17;s18;s4s19;s4;s4;s5s21;s5s22;s5s6s7;s6;s7;s26s27;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000005378 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C21H29N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.2569999999997 0 1 AuxInfo=1/0/N:19,18,28,13,14,26,27,20,17,21,22,23,24,12,8,9,10,11,15,16,25,6,7,4,5,3,1,2/E:(4,5)(6,7)(10,11)(12,13)(15,16)(17,18)(19,20)(22,23)(27,28)/CRV:3.3,6.3,7.3,19.3,20.3,21.3,22.2,23.2,27.1,28.1/rA:57O1O1NNNN2N2CCCCCCCC3C3CCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9s10;s8s9;s8;s9s13;s1s3s10;s2s3s11;s3;s17;s18;s4s19;s4;s4;s5s21;s5s22;s5s6s7;s6;s7;s26s27;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21975.inp" -scrdir="/scratch/" chk=000005378-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000232 0.000047 0.074773 0.022888 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.942391e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2553.0895522678 338 788 338 103 103 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F C21H29N5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.2569999999997 AuxInfo=1/0/N:19,18,28,13,14,26,27,20,17,21,22,23,24,12,8,9,10,11,15,16,25,6,7,4,5,3,1,2/E:(4,5)(6,7)(10,11)(12,13)(15,16)(17,18)(19,20)(22,23)(27,28)/CRV:3.3,6.3,7.3,19.3,20.3,21.3,22.2,23.2,27.1,28.1/rA:57O1O1NNNN2N2CCCCCCCC3C3CCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9s10;s8s9;s8;s9s13;s1s3s10;s2s3s11;s3;s17;s18;s4s19;s4;s4;s5s21;s5s22;s5s6s7;s6;s7;s26s27;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6704758 0.0522618 0.0504347 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 129961 LenC2= 19007 LenP2D= 57958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 1.00D-03 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 306 307 308 308 309 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1239.71038595270 -1239.52675202240 0.183633930305 -1240.05563049348 -0.528878471085 -1240.12518850364 -0.069558010154 -1240.18655869549 -0.061370191848 -1240.22874066103 -0.042181965548 -1240.23215062597 -0.003409964936 -1240.23241408132 -0.000263455346 -1240.23243634454 -0.000022263227 -1240.23259403755 -0.000157693007 -1240.23258288964 0.000011147911 -1240.23259648733 -0.000013597693 -1240.23259650339 -0.000000016054 -1240.23259662242 -0.000000119035 -1240.23259663534 -0.000000012918 -1240.23259663583 -0.000000000492 -1240.23259663613 -0.000000000301 -1240.23259663605 0.000000000081 -1240.23259664 18 1.234195663023e+03 -7.994098281632e+03 2.966580469706e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1661004970. IVT= 368044 IEndB= 368044 NGot= 2818572288 MDV= 1177046259 LenX= 1177046259 LenY= 1176931574 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1660653771. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.42D-14 1.00D-09 XBig12= 4.80D+02 1.29D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.42D-14 1.00D-09 XBig12= 2.02D+02 3.49D+00. 171 vectors produced by pass 2 Test12= 2.42D-14 1.00D-09 XBig12= 3.80D-01 6.98D-02. 171 vectors produced by pass 3 Test12= 2.42D-14 1.00D-09 XBig12= 2.07D-04 1.17D-03. 95 vectors produced by pass 4 Test12= 2.42D-14 1.00D-09 XBig12= 3.35D-08 2.64D-05. 10 vectors produced by pass 5 Test12= 2.42D-14 1.00D-09 XBig12= 7.42D-12 3.69D-07. 2 vectors produced by pass 6 Test12= 2.42D-14 1.00D-09 XBig12= 1.71D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.46D-14 Solved reduced A of dimension 791 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.287 10.193 234.088 -3.072 1.808 181.602 538.141 42.306 483.808 -23.159 -3.465 327.103 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7259.300S 2017-04-14T05:17:31.000+02:00 -18.76118 -18.75971 -14.05820 -14.02362 -13.99360 -13.99350 -13.98749 -10.01899 -10.01727 -9.99422 -9.94387 -9.94381 -9.93672 -9.92865 -9.92796 -9.92226 -9.92102 -9.91998 -9.91979 -9.91800 -9.91694 -9.90994 -9.90476 -9.90473 -9.90458 -9.90380 -9.89377 -9.89349 -0.98112 -0.96184 -0.91649 -0.87962 -0.86038 -0.82603 -0.81381 -0.80758 -0.73534 -0.71306 -0.69929 -0.69467 -0.67955 -0.66221 -0.64609 -0.63217 -0.60903 -0.60218 -0.59156 -0.57015 -0.56274 -0.55694 -0.53209 -0.51559 -0.50579 -0.49949 -0.48486 -0.47318 -0.47137 -0.46066 -0.44826 -0.43687 -0.42948 -0.42589 -0.41687 -0.41043 -0.40831 -0.40621 -0.40504 -0.40089 -0.39813 -0.38294 -0.37484 -0.36907 -0.36750 -0.36477 -0.36399 -0.36041 -0.35924 -0.34853 -0.34275 -0.33706 -0.33210 -0.31975 -0.31805 -0.31503 -0.31055 -0.30970 -0.30884 -0.30581 -0.30063 -0.29343 -0.29188 -0.28873 -0.28082 -0.27829 -0.27456 -0.26882 -0.24691 -0.24092 -0.23423 -0.21277 -0.18801 -0.18117 -0.16393 -0.07234 -0.06543 -0.03267 -0.02845 0.06674 0.07418 0.07984 0.08187 0.08818 0.08962 0.09220 0.09335 0.09721 0.10231 0.10481 0.10650 0.11089 0.11515 0.11653 0.11827 0.12072 0.12638 0.12964 0.13062 0.13494 0.13607 0.13913 0.14368 0.14630 0.15242 0.15338 0.16139 0.16360 0.16486 0.16645 0.16871 0.17050 0.17381 0.18017 0.18511 0.18851 0.19145 0.19514 0.19975 0.20191 0.20387 0.20831 0.21144 0.21331 0.21381 0.21977 0.22797 0.23119 0.23379 0.24241 0.24645 0.24910 0.25057 0.25524 0.25994 0.26836 0.27176 0.27564 0.27761 0.28014 0.28846 0.28934 0.29440 0.30193 0.30677 0.31085 0.31726 0.32109 0.32770 0.33367 0.33716 0.33853 0.34259 0.34819 0.35532 0.35755 0.35822 0.36473 0.37090 0.37597 0.37900 0.37994 0.38443 0.38877 0.39456 0.39602 0.40211 0.41008 0.41327 0.42298 0.42434 0.43187 0.43372 0.43445 0.43716 0.44413 0.44830 0.45399 0.45984 0.46309 0.47119 0.47713 0.47907 0.48276 0.48717 0.49627 0.49935 0.50750 0.51549 0.51632 0.52479 0.54179 0.54928 0.55773 0.56890 0.57226 0.59732 0.60216 0.61883 0.62226 0.62787 0.63650 0.64394 0.65458 0.67948 0.68774 0.69774 0.70556 0.71903 0.72821 0.73266 0.74699 0.76058 0.76929 0.78013 0.79802 0.80995 0.82018 0.82099 0.82926 0.83787 0.84175 0.86232 0.87525 0.88293 0.89086 0.89476 0.90727 0.91819 0.93696 0.94221 0.94886 0.95222 0.96809 0.98245 0.98513 1.00524 1.02257 1.02457 1.03856 1.04651 1.05235 1.06336 1.07961 1.08195 1.08916 1.10131 1.10577 1.11595 1.12423 1.13100 1.13496 1.14639 1.15823 1.16928 1.18200 1.19051 1.19388 1.20915 1.21143 1.21507 1.23228 1.24567 1.26792 1.27981 1.28565 1.29345 1.31827 1.33479 1.35331 1.37206 1.43231 1.45257 1.46974 1.48354 1.48553 1.51497 1.51760 1.52486 1.61354 1.69733 1.72951 22.36186 22.37873 22.43814 22.47518 22.49244 22.52223 22.52270 22.52966 22.58272 22.59734 22.60630 22.61334 22.62150 22.64028 22.65800 22.66054 22.66814 22.66879 22.67253 22.68468 22.68991 31.48636 31.49216 31.54259 31.55404 31.55629 41.54525 41.55988 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O N N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.216744 -0.204624 -0.156856 -0.092212 -0.116837 -0.091372 -0.090565 -0.176901 -0.179412 -0.224431 -0.219529 -0.521947 -0.468358 -0.468536 0.097247 0.092195 -0.387715 -0.359128 -0.436491 -0.377470 -0.350261 -0.346848 -0.392483 -0.399709 0.109979 -0.281751 -0.281914 -0.199882 0.271385 0.271807 0.266587 0.264794 0.247248 0.232346 0.236802 0.209714 0.236992 0.209828 0.236449 0.250107 0.228768 0.228726 0.211586 0.208929 0.185448 0.265386 0.218413 0.189350 0.193693 0.212074 0.264486 0.212385 0.212393 0.264541 0.240124 0.240373 0.231822 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N N N N C C C C C C C C C C C C C C C C C C C C C -0.216744 -0.204624 -0.156856 -0.092212 -0.116837 -0.091372 -0.090565 0.094484 0.092395 0.042156 0.045265 -0.042353 -0.021842 -0.021716 0.097247 0.092195 0.098841 0.098366 -0.015976 0.073364 0.057501 0.058919 0.084388 0.077225 0.109979 -0.041627 -0.041541 0.031939 0.00000 9.49858447e-01 -3.72401383e-01 5.52721685e-01 3.72287219e+02 1.01931009e+01 2.34087883e+02 -3.07223107e+00 1.80809411e+00 1.81602401e+02 -15.0592 -0.0011 0.0002 0.0008 1.8031 6.3933 9.5156 17.9431 26.7900 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.5893 17.2679 26.0972 29.8123 43.9757 51.8976 76.9428 82.0439 93.1697 110.8101 138.8036 145.0699 160.6966 184.3240 202.5565 217.1845 262.9078 265.5737 278.3520 292.7503 309.5711 315.9091 331.4957 343.0141 375.4414 407.5253 409.7936 447.9238 463.7123 465.0449 479.8748 495.5230 513.5997 518.4621 556.8427 575.0821 584.4165 615.6447 624.1082 627.3551 627.9705 707.2990 730.2694 746.0450 758.1575 774.8331 778.1546 787.1336 790.6564 791.4063 808.9859 811.0754 842.4293 866.8481 882.1180 896.3206 903.9058 919.9959 923.9550 935.5647 947.5957 950.5468 952.8406 954.9386 962.2892 963.0228 964.8096 974.1229 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